MMsINC Database Search


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MMsINC code: MMs02825551

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)c1ccccc1NCC)CC

InChI:

InChI=1/C11H15NO2/c1-3-12-10-8-6-5-7-9(10)11(13)14-4-2/h5-8,12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3536 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.21749	SlogP: 2.2951	Reactive groups: 0

Topological Properties
Globularity: 0.0255248	Sterimol/B1: 1.97275	Sterimol/B2: 2.4852	Sterimol/B3: 2.5062
Sterimol/B4: 8.20332	Sterimol/L: 12.8496

Surface and Volume Properties
Accessible surface: 433.7	Positive charged surface: 299.722	Negative charged surface: 133.978	Volume: 201.25
Hydrophobic surface: 345.283	Hydrophilic surface: 88.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.